From 3d736c5352bf465313e9091642ad05ad2fccb9b6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 12 Feb 2020 18:25:16 +0100 Subject: [PATCH] Add pyridine --- .../data/abs/pyridine_CC3(FC)_6-31+G(d).dat | 25 +++++++++++++++++++ .../data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat | 25 +++++++++++++++++++ .../data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat | 25 +++++++++++++++++++ .../data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat | 25 +++++++++++++++++++ 4 files changed, 100 insertions(+) create mode 100644 static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat create mode 100644 static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat diff --git a/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..133c9d44 --- /dev/null +++ b/static/data/abs/pyridine_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.92 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.98 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.50 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.54 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.56 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.57 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..17be425b --- /dev/null +++ b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..9b39e9bf --- /dev/null +++ b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.80 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.83 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.40 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false diff --git a/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..47d57773 --- /dev/null +++ b/static/data/abs/pyridine_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,25 @@ +# Molecule : Pyridine +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.63 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.76 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.81 _ _ false + 1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.38 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false